GENERAL INFO

Title: 000072652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 3 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1121.54312565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9220 3.0119 0.1469 9.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6920 -137.8718 -127.3371 4.2202 -1.1741 0.4030

JOB |

Energies

Energy Value Units
SCF Done: -1121.54316452 Eh
Zero-point correction 0.271040 Eh
Thermal correction to Energy 0.289158 Eh
Thermal correction to Enthalpy 0.290102 Eh
Thermal correction to Gibbs Free Energy 0.224800 Eh
Sum of electronic and zero-point Energies -1121.272124 Eh
Sum of electronic and thermal Energies -1121.254007 Eh
Sum of electronic and thermal Enthalpies -1121.253063 Eh
Sum of electronic and thermal Free Energies -1121.318364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8137 -3.3092 -0.2434 9.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2192 -138.5046 -127.3240 -3.9180 0.9967 0.1351

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